Electronic and optical properties of inorganic lead-free perovskite Cs3Bi2I9

Song Xie-Fei; Shai Xu-Xia; Li Jie; Ma Xin-Ru; Fu Yun-Chang; Zeng Chun-Hua

doi:10.7498/aps.71.20211599

Abstract

Organic-inorganic halide perovskite materials are widely used in solar cells because of their excellent photoelectric properties. However, the stability and lead toxicity problems associated with materials and devices have restrict their production and development. Compared with the hybrid perovskite, the inorganic lead-free perovskite Cs₃Bi₂I₉ has attracted wide attention because of its stronger stability and environmental friendliness. The Cs₃Bi₂I₉ has three crystal types: monoclinic type, trigonal type, and hexagonal type. At present, the researches of Cs₃Bi₂I₉ focus mainly on the hexagonal phase. In this paper, based on the first principles of density functional theory, the electronic properties, carrier effective mass values, stabilities, and optical properties of Cs₃Bi₂I₉ monoclinic, trigonal, and hexagonal phases are studied theoretically. It is suggested that the stabilities of the three crystal phases are similar, and the direct band gap (1.21 eV) of the trigonal phase would be noticeable. For the three phases, their effective mass values show that their properties are the same along both the a direction and the b direction, but different along the c direction. The effective mass of electron of the trigonal phase is significantly smaller along the a-direction than along the c-direction. Corresponding to the red shift phenomenon of optical properties, the trigonal phase shows the better optical absorption performance than other phases. In addition, the optical properties also show that the properties are the same along the a direction and the b direction, but different along the c direction, and the optical absorption performance is better along the a-direction than along the c-direction.

Keywords:

Authors and contacts

Institute of Physical and Engineering Science, Faculty of Science, Kunming University of Science and Technology, Kunming 650500, China

Corresponding author: Shai Xu-Xia, xuxiashai@kust.edu.cn ; Zeng Chun-Hua, chzeng83@kust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61904072) and the Fundamental Research Projects of Yunnan Province, China (Grant Nos. 202001AU070025, 202101BE070001-049, 2019FI002, 140520210008, 202101AS070018, 202101AV070015).

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References

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图 1 Cs₃Bi₂I₉的晶体结构　(a) 单斜; (b) 三角; (c) 六方. 其中蓝色、黑色和棕色小球分别为Cs原子、Bi原子和I原子

Figure 1. Crystal structures of Cs₃Bi₂I₉: (a) Mono; (b) Trig; (b) Hexa. The blue, black and brown balls are Cs, Bi and I atoms respectively.

DownLoad: Full-Size Img PowerPoint

图 2 Cs₃Bi₂I₉的能带结构(考虑和未考虑SOC)和态密度(考虑SOC)　(a) 单斜; (b) 三角; (c) 六方

Figure 2. Band structures (with and without SOC) and density of states (with SOC) of Cs₃Bi₂I₉: (a) Mono; (b) Trig; (c) Hexa.

DownLoad: Full-Size Img PowerPoint

图 3 Cs₃Bi₂I₉的介电函数　(a) 实部; (b) 虚部

Figure 3. Dielectric function of Cs₃Bi₂I₉: (a) Real part; (b) imaginary part.

DownLoad: Full-Size Img PowerPoint

图 4 Cs₃Bi₂I₉的光吸收系数　(a) 和能量损失函数 (b) (插图为可见光范围的局部放大)

Figure 4. (a) Absorption coefficient α(ω) and (b) energy-loss function L(ω) of Cs₃Bi₂I₉. (The illustration shows a partial enlargement of the visible light range)

DownLoad: Full-Size Img PowerPoint

表 1 Cs₃Bi₂I₉的晶格常数和晶面角

Table 1. The lattice constant and face angle of Cs₃Bi₂I₉.

	a/Å	b/Å	c/Å	α/(°)	β/(°)	γ/(°)
Mono	8.31	14.43	22.46	90.00	107.69	90.00
Expt.^[31]	8.35	14.47	21.10
Trig	8.45	8.45	10.43	90.00	90.00	120.00
Calc.^[28]	8.45	8.45	10.44
Hexa	8.34	8.34	21.26	90.00	90.00	120.00
Expt.^[20]	8.39	8.39	21.20	90.00	90.00	120.00
Calc.^[28]	8.34	8.34	21.33

DownLoad: CSV

表 2 Cs₃Bi₂I₉沿不同方向的载流子有效质量(m_o是电子质量)

Table 2. Carrier effective mass of Cs₃Bi₂I₉ along different directions. (The m_o is the electronic mass.)

	Mono	Trig	Hexa
${m_{\rm{e} }^*}({\rm{a} })/m_{\rm{o}}$	0.86	0.26	0.28
${m_{\rm{e}}^*}({\rm{c} })/m_{\rm{o}}$	1.48	0.48	1.45
${m_{\rm{h}}^*} ({\rm{a} })/m_{\rm{o}}$	0.80	1.02	1.15
${m_{\rm{h} }^*}({\rm{c} })/m_{\rm{o} }$	1.16	0.85	0.77

DownLoad: CSV

表 3 介电函数实部ε₁(0)和实部最大值ε₁^Max(ω)

Table 3. The real part of the dielectric function ε₁(0) and the maximum value of the real part ε₁^Max(ω).

	Mono	Trig	Hexa
ε₁(0)	6.12	7.10	6.14
ε₁^Max(ω)	8.91	9.43	8.93

DownLoad: CSV

[1]	Kojima A, Teshima K, Shirai Y, Miyasaka T 2009 J. Am. Chem. Soc. 131 6050 Google Scholar
[2]	Kim H S, Lee C R, Im J H, Lee K B, Moehl T, Marchioro A, Moon S J, Humphry-Baker R, Yum J H, Moser J E, Grätzel M, Park N G 2012 Sci. Rep. 2 591 Google Scholar
[3]	崔兴华, 许巧静, 石标, 侯福华, 赵颖, 张晓丹 2020 物理学报 69 207401 Google Scholar Cui X H, Xu Q J, Shi B, Hou F H, Zhao Y, Zhang X D 2020 Acta Phys. Sin. 69 207401 Google Scholar
[4]	Stranks S D, Eperon G E, Grancini G, Menelaou C, Alcocer M J P, Leijtens T, Herz L M, Petrozza A, Snaith H J 2013 Science 342 341 Google Scholar
[5]	Dong Q, Fang Y, Shao Y, Mulligan P, Qiu J, Cao L, Hua J 2015 Science 347 967 Google Scholar
[6]	Shi D, Adinolfi V, Comin R, Yuan M, Alarousu E, Buin A, Chen Y, Hoogland S, Rothenberger A, Katsiev K, Losovyj Y, Zhang X, Dowben P A, Mohammed O F, Sargent E H, Bakr O M 2015 Science 347 519 Google Scholar
[7]	https://www.nrel.gov/pv/cell-efficiency.html [2020-11-9]
[8]	Bella F, Griffini G, Correa-Baena J P, Saracco G, Grätzel M, Hagfeldt A, Turri S, Gerbaldi C 2016 Science 354 203 Google Scholar
[9]	Lee J W, Kim D H, Kim H S, Seo S W, Cho S M, Park N G 2015 Adv. Energy Mater. 5 1501310 Google Scholar
[10]	Saliba M, Matsui T, Seo J Y, Domanski K, Correa-Baena J P, Nazeeruddin M K, Zakeeruddin S M, Tress W, Abate A, Hagfeldt A, Grätzel M 2016 Energy Environ. Sci. 9 1989 Google Scholar
[11]	Saliba M, Matsui T, Domanski K, Seo J Y, Ummadisingu A, Zakeeruddin S M, Correa-Baena J P, Tress W R, Abate A, Hagfeldt A, Grätzel M 2016 Science 354 206 Google Scholar
[12]	Gratia P, Grancini G, Audinot J N, Jeanbourquin X, Mosconi E, Zimmermann I, Dowsett D, Lee Y, Grätzel M, De Angelis F, Sivula K, Wirtz T, Nazeeruddin M K 2016 J. Am. Chem. Soc. 138 15821 Google Scholar
[13]	Philippe B, Saliba M, Correa-Baena J P, Cappel U B, Turren-Cruz S H, Grätzel M, Hagfeldt A, Rensmo H 2017 Chem. Mater. 29 3589 Google Scholar
[14]	Akkerman Q A, Manna L 2020 ACS Energy Lett. 5 604 Google Scholar
[15]	Luo J, Wang X, Li S, et al. 2018 Nature 563 541 Google Scholar
[16]	Tsai H, Nie W, Blancon J C, et al. 2016 Nature 536 312 Google Scholar
[17]	Saidaminov M I, Almutlaq J, Sarmah S, Dursun I, Zhumekenov A A, Begum R, Pan J, Cho N, Mohammed O F, Bakr O M 2016 ACS Energy Lett. 1 840 Google Scholar
[18]	Yao D, Hoang M T, Wang H 2021 Small Methods 5 2001147 Google Scholar
[19]	Li Y, Shi Z, Liang W, Ma J, Chen X, Wu D, Tian Y, Li X, Shan C, Fang X 2021 Mater. Horiz. 8 1367 Google Scholar
[20]	Zhang Y X, Liu Y C, Xu Z, Ye H C, Yang Z, You J X, Liu M, He Y H, Kanatzidis M G, Liu S Z (Frank) 2020 Nat. Commun. 11 2304 Google Scholar
[21]	Xu Q, Yang D, Lv J, Sun Y Y, Zhang L 2018 Small Methods 2 1700316 Google Scholar
[22]	Li Y, Yang K 2019 Energy Environ. Sci. 12 2233 Google Scholar
[23]	Gao Y, Pan Y, Zhou F, Niu G, Yan C 2021 J. Mater. Chem. A 9 11931 Google Scholar
[24]	Miller N C, Bernechea M 2018 APL Mater. 6 084503 Google Scholar
[25]	Attique S, Ali N, Ali S, Khatoon R, Li N, Khesro A, Rauf S, Yang S, Wu H 2020 Adv. Sci. 7 1903143 Google Scholar
[26]	Park B W, Philippe B, Zhang X, Rensmo H, Boschloo G, Johansson E M J 2015 Adv. Mater. 27 6806 Google Scholar
[27]	Ghosh B, Chakraborty S, Wei H, Guet C, Li S, Mhaisalkar S, Mathews N 2017 J. Phys. Chem. C 121 17062 Google Scholar
[28]	Hong K H, Kim J, Debbichi L, Kim H, Im S H 2017 J. Phys. Chem. C 121 969 Google Scholar
[29]	Zhang H J, Xu Y D, Sun Q H, Dong J P, Lu Y F, Zhang B B, Jie W Q 2018 CrystEngComm 20 4935 Google Scholar
[30]	Yu B B, Liao M, Yang J, Chen W, Zhu Y, Zhang X, Duan T, Yao W, Wei S H, He Z 2019 J. Mater. Chem. A 7 8818 Google Scholar
[31]	Arakcheeva A V, Chapuis G, Meyer M 2001 Zeitschrift für Kristallographie - Crystalline Materials 216 199 Google Scholar
[32]	Ivanov Y N, Sukhovskii A A, Lisin V V, Aleksandrova I P 2001 Inorg. Mater. 37 623 Google Scholar
[33]	Yu B B, Liao M, Yang J X, Chen W, Zhu Y D, Zhang X S, Duan T, Yao W T, Wei S H, He Z B 2019 Journal of Materials Chemistry A 7 8818
[34]	Johansson M B, Zhu H, Johansson E M J 2016 J. Phys. Chem. Lett. 7 3467 Google Scholar
[35]	Zhang L, Liu C, Wang L, Liu C, Wang K, Zou B 2018 Angew. Chem. Int. Ed. 57 11213 Google Scholar
[36]	Tewari N, Shivarudraiah S B, Halpert, J E 2021 Nano Lett. 21 5578 Google Scholar
[37]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[38]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[39]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[40]	汪志刚, 曾祥明, 张杨, 黄娆, 文玉华 2015 物理化学学报 31 1677 Google Scholar Wang Z G, Zeng X M, Zhang Y, Huang R, Wen Y H 2015 Acta Phys. -Chim. Sin. 31 1677 Google Scholar
[41]	Sun Y J, Wang D, Shuai Z G 2016 J. Phys. Chem. C 120 21866 Google Scholar
[42]	Even J, Pedesseau L, Jancu J M, Katan C 2013 J. Phys. Chem. Lett. 4 2999 Google Scholar
[43]	Rai D P, Sandeep, Shankar A, Sakhya A P, Sinha T P, Merabet B, H-E M M S, Khenata R, Boochani A, Solaymani S, Thapa R K 2017 Mater. Chem. Phys. 186 620 Google Scholar

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Electronic and optical properties of inorganic lead-free perovskite Cs₃Bi₂I₉

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Corresponding author: Shai Xu-Xia, xuxiashai@kust.edu.cn ; Zeng Chun-Hua, chzeng83@kust.edu.cn

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